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66 lines
2.7 KiB
Plaintext
66 lines
2.7 KiB
Plaintext
Different parameterization of the ReaxFF potential have been used in
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different published works. A small number of these are provided in the
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LAMMPS potentials directory, in the form of ffield.reax.[label]
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files. These can be used with either the pair_styles reax and reax/c.
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For pair_style reax, the command should be as follows:
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# reax args: hbcut hbnewflag tripflag precision
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pair_style reax 6.0 0 1 1.0e-6
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except where described below.
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The mapping from parameter files to publication is as follows:
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ffield.reax.mattsson: general-purpose hydrocarbon parameterization
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T. R. Mattsson, J. M. D. Lane, K. R. Cochrane, M. P. Desjarlais,
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A. P. Thompson, F. Pierce, and G. S. Grest, "First-Principles and
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Classical Molecular Dynamics Simulation of Shocked Polymers ,"
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Phys. Rev. B, 81 054103 (2010).
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ffield.reax.budzien: PETN
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J. Budzien, A. P. Thompson, and S. V. Zybin, "Reactive Molecular
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Dynamics Simulations of Shock Through a Single Crystal of
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Pentaerythritol Tetranitrate," J. Phys. Chem., 113 13142 (2009).
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ffield.reax.rdx: nitramines (RDX/HMX/TATB/PETN)
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This version requires hbnewflag = 1
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Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301
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Zhang, L., van Duin, A.C.T., Zybin, S. and Goddard, W.A. (2009) Carbon
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Cluster Formation during Thermal Decomposition of
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Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and
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1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF
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Reactive Molecular Dynamics Simulations, Journal of Physical Chemistry
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B 113, 10619-10640
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ffield.reax.cho: Reactive MD-force field c/h/o combustion force field
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This version requires tripflag = 0 and hbnewflag = 1
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"ReaxFF Reactive Force Field for Molecular Dynamics Simulations of
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Hydrocarbon Oxidation" Kimberly Chenoweth, Adri C. T. van Duin, and
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William A. Goddard, III 1040 J. Phys. Chem. A 2008, 112, 1040-1053.
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ffield.reax.AB: Reactive MD-force field for Ammonia Borane:
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Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; Yetter,
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R.A. J. Phys. Chem. A 2010, 114, 5485-5492
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ffield.reax.AuO: Reactive MD-force field: Au-Au: Keith, J. A. et
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al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010,
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20, 10431-10437
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ffield.reax.Fe_O_C_H: Reactive MD-force field: Fe/O/water: Aryanpour,
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M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114,
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6298-6307
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ffield.reax.V_O_C_H: Reactive MD-force field: V/O/C/H potential:
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Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654.
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ffield.reax.ZnOH: Reactive MD-force field: water/zinc: Raymand, D.;
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van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K.
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Surface Science 2010, 604, 9-10, 741-752.
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ffield.reax.lg: Reactive MD-force field: nitramines (RDX/HMX/TATB/PETN))+lg: L. Liu, Y. Liu, S. V. Zybin, H. Sun and W. A. Goddard, Journal of Physical Chemistry A, 115, 11016-11022 (2011).
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